N-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C29H29F3N4O4 — CID 59846859

IUPACN-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(OCC(N)=O)cc1)c1cccc(C#N)c1
InChIInChI=1S/C29H29F3N4O4/c1-18(36-27(38)28(2,3)40-26-12-9-22(16-35-26)29(30,31)32)24(21-6-4-5-20(13-21)15-33)14-19-7-10-23(11-8-19)39-17-25(34)37/h4-13,16,18,24H,14,17H2,1-3H3,(H2,34,37)(H,36,38)
InChIKeyPKTVVTILSKGACN-UHFFFAOYSA-N
MW554.57 g/mol
LogP4.52
Rot. Bonds11

About N-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 59846859) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound NameN-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
PubChem CID59846859
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC NameN-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(OCC(N)=O)cc1)c1cccc(C#N)c1
InChIInChI=1S/C29H29F3N4O4/c1-18(36-27(38)28(2,3)40-26-12-9-22(16-35-26)29(30,31)32)24(21-6-4-5-20(13-21)15-33)14-19-7-10-23(11-8-19)39-17-25(34)37/h4-13,16,18,24H,14,17H2,1-3H3,(H2,34,37)(H,36,38)
InChIKeyPKTVVTILSKGACN-UHFFFAOYSA-N
XLogP4.52
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The IUPAC name of N-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 59846859) is N-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for N-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for N-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(OCC(N)=O)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The InChIKey is PKTVVTILSKGACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-18(36-27(38)28(2,3)40-26-12-9-22(16-35-26)29(30,31)32)24(21-6-4-5-20(13-21)15-33)14-19-7-10-23(11-8-19)39-17-25(34)37/h4-13,16,18,24H,14,17H2,1-3H3,(H2,34,37)(H,36,38).
What are the key properties of N-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
N-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 554.57 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 59846859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).